Try beta.chemspider
Methyl 4,5-dihydroxy-2-pyridinecarboxylate
COC(=O)c1cc(c(cn1)O)O
InChI=1S/C7H7NO4/c1-12-7(11)4-2-5(9)6(10)3-8-4/h2-3,10H,1H3,(H,8,9)
ANZJSWOJXMSXEY-UHFFFAOYSA-N
CSID:11328414, http://www.chemspider.com/Chemical-Structure.11328414.html (accessed 14:37, May 28, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = -0.64 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 307.06 (Adapted Stein & Brown method) Melting Pt (deg C): 104.35 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.68E-005 (Modified Grain method) Subcooled liquid VP: 0.00016 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 2.168e+005 log Kow used: -0.64 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 14719 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.92E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.751E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.64 (KowWin est) Log Kaw used: -13.696 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.056 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9183 Biowin2 (Non-Linear Model) : 0.9924 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8642 (weeks ) Biowin4 (Primary Survey Model) : 3.8933 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6645 Biowin6 (MITI Non-Linear Model): 0.7038 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.5400 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.0213 Pa (0.00016 mm Hg) Log Koa (Koawin est ): 13.056 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000141 Octanol/air (Koa) model: 2.79 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00505 Mackay model : 0.0111 Octanol/air (Koa) model: 0.996 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 1.8963 E-12 cm3/molecule-sec Half-Life = 5.640 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 67.684 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.00809 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 207.6 Log Koc: 2.317 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.998E-002 L/mol-sec Kb Half-Life at pH 8: 200.670 days Kb Half-Life at pH 7: 5.494 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -0.64 (estimated) Volatilization from Water: Henry LC: 4.92E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.548E+012 hours (6.449E+010 days) Half-Life from Model Lake : 1.688E+013 hours (7.035E+011 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.16e-008 135 1000 Water 38.9 360 1000 Soil 61 720 1000 Sediment 0.0713 3.24e+003 0 Persistence Time: 580 hr
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